============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d00P1 PRO 250 HA 0.00 -0.07 0.19 -0.51 4.44 4.04 1d00P1 PRO 250 HB2 0.00 -0.02 -0.18 -0.04 2.28 2.04 1d00P1 PRO 250 HB3 0.00 -0.01 0.01 -0.04 2.02 1.98 1d00P1 PRO 250 HG2 0.00 -0.01 -0.01 -0.04 2.03 1.97 1d00P1 PRO 250 HG3 0.00 -0.01 0.02 -0.04 2.03 2.00 1d00P1 PRO 250 HD2 0.00 -0.01 0.06 -0.04 3.68 3.68 1d00P1 PRO 250 HD3 0.00 -0.01 0.03 -0.04 3.65 3.63 1d00P1 VAL 251 H 0.00 0.19 0.10 -0.55 8.24 7.98 1d00P1 VAL 251 HA 0.00 0.17 0.89 -0.75 4.13 4.44 1d00P1 VAL 251 HB 0.00 -0.03 0.04 -0.04 2.12 2.09 1d00P1 VAL 251 HG13 0.00 0.07 -0.03 -0.04 0.97 0.97 1d00P1 VAL 251 HG23 0.00 -0.00 -0.10 -0.04 0.95 0.81 1d00P1 GLN 252 H 0.00 0.12 0.10 -0.55 8.47 8.14 1d00P1 GLN 252 HA 0.00 0.04 0.49 -0.75 4.36 4.13 1d00P1 GLN 252 HB2 0.00 -0.01 0.07 -0.04 2.15 2.16 1d00P1 GLN 252 HB3 0.00 0.09 0.06 -0.04 2.02 2.13 1d00P1 GLN 252 HG2 0.00 -0.00 0.00 -0.04 2.40 2.36 1d00P1 GLN 252 HG3 0.00 -0.01 0.03 -0.04 2.39 2.37 1d00P1 GLN 252 HE21 0.00 -0.01 0.00 -0.04 6.97 6.93 1d00P1 GLN 252 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.64 1d00P1 GLU 253 H 0.00 0.06 0.17 -0.55 8.60 8.29 1d00P1 GLU 253 HA 0.00 0.05 0.43 -0.75 4.29 4.01 1d00P1 GLU 253 HB2 0.00 0.02 0.09 -0.04 2.09 2.16 1d00P1 GLU 253 HB3 0.00 -0.02 0.13 -0.04 1.99 2.07 1d00P1 GLU 253 HG2 0.00 -0.09 0.05 -0.04 2.34 2.26 1d00P1 GLU 253 HG3 0.00 0.15 -0.34 -0.04 2.34 2.12 1d00P1 THR 254 H 0.00 0.08 0.07 -0.55 8.28 7.88 1d00P1 THR 254 HA 0.00 0.20 0.43 -0.75 4.39 4.27 1d00P1 THR 254 HB 0.00 -0.02 0.11 -0.04 4.32 4.37 1d00P1 THR 254 HG23 0.00 0.01 0.04 -0.04 1.22 1.22